N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide

C22H29N5O4S — CID 24982703

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N5O4S/c1-3-4-12-27-20(23)19(21(29)25-22(27)30)26(13-14-31-2)18(28)11-7-10-17-24-15-8-5-6-9-16(15)32-17/h5-6,8-9H,3-4,7,10-14,23H2,1-2H3,(H,25,29,30)
InChIKeyZNYLTIXWOCBLBW-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.53
Rot. Bonds11

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide (PubChem CID 24982703) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide
PubChem CID24982703
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N5O4S/c1-3-4-12-27-20(23)19(21(29)25-22(27)30)26(13-14-31-2)18(28)11-7-10-17-24-15-8-5-6-9-16(15)32-17/h5-6,8-9H,3-4,7,10-14,23H2,1-2H3,(H,25,29,30)
InChIKeyZNYLTIXWOCBLBW-UHFFFAOYSA-N
XLogP2.53
TPSA123.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide (CID 24982703) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide is CCCCn1c(N)c(N(CCOC)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide?
The InChIKey is ZNYLTIXWOCBLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-3-4-12-27-20(23)19(21(29)25-22(27)30)26(13-14-31-2)18(28)11-7-10-17-24-15-8-5-6-9-16(15)32-17/h5-6,8-9H,3-4,7,10-14,23H2,1-2H3,(H,25,29,30).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide has a molecular weight of 459.57 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 24982703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).